Dear Neeraj Goel When you optimize the parameters of a non-cubic lattice, you should prefer a vc-relax calculation. Otherwise, you must calculate the total energies on a two-dimension grid (at different a and c values, and centered "near" the expected minimum), and then you fit the minimum energy(a,c) with a given functional form or equation of state (paraboloid, ...). HTH
Giuseppe On Thursday, April 30, 2015 10:34:46 AM Neeraj Goel wrote: > i have optimized CuInS2, firstly by varying lattice parameter 'a' with > respect to total energy and find the value of 'a' corresponding to the > total minimum energy, keeping the lattice parameter 'c' constant. > after that i have start varying lattice parameter 'c' and find the > value of 'c' corresponding to the total minimum energy, this time i > have kept lattice parameter 'a' constant. > if i calculate in this manner than there will be many > solutions of 'a' corresponding to the each value of 'c'. similar will > be the case with 'c'. > > so how will i justify the results as i have kept one > parameter constant while varing the other? > > regards > Neeraj Goel > Indian > School of Mines Dhanbad > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
